bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone

C24H16O14 — CID 160876005

IUPACbis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone
SMILESCOCOC.O=C1OC(=O)C12C(=O)OC2=O.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21
InChIInChI=1S/2C8H4O3.C5O6.C3H8O2/c2*9-7-5-3-1-2-4-6(5)8(10)11-7;6-1-5(2(7)10-1)3(8)11-4(5)9;1-4-3-5-2/h2*1-4H;;3H2,1-2H3
InChIKeySMKANRSRFDIZEQ-UHFFFAOYSA-N
MW528.38 g/mol
LogP0.37
Rot. Bonds2

About bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone

bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone (PubChem CID 160876005) has the molecular formula C24H16O14 and a molecular weight of 528.38 g/mol. Its IUPAC name is bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone.

Molecular Properties

Compound Namebis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone
PubChem CID160876005
Molecular FormulaC24H16O14
Molecular Weight528.38 g/mol
Exact Mass528.05
IUPAC Namebis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone
SMILESCOCOC.O=C1OC(=O)C12C(=O)OC2=O.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21
InChIInChI=1S/2C8H4O3.C5O6.C3H8O2/c2*9-7-5-3-1-2-4-6(5)8(10)11-7;6-1-5(2(7)10-1)3(8)11-4(5)9;1-4-3-5-2/h2*1-4H;;3H2,1-2H3
InChIKeySMKANRSRFDIZEQ-UHFFFAOYSA-N
XLogP0.37
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.38
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone?
The IUPAC name of bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone (CID 160876005) is bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone.
What is the SMILES notation for bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone?
The canonical SMILES for bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone is COCOC.O=C1OC(=O)C12C(=O)OC2=O.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.
What is the InChIKey of bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone?
The InChIKey is SMKANRSRFDIZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4O3.C5O6.C3H8O2/c2*9-7-5-3-1-2-4-6(5)8(10)11-7;6-1-5(2(7)10-1)3(8)11-4(5)9;1-4-3-5-2/h2*1-4H;;3H2,1-2H3.
What are the key properties of bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone?
bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone has a molecular weight of 528.38 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-benzofuran-1,3-dione);dimethoxymethane;2,6-dioxaspiro[3.3]heptane-1,3,5,7-tetrone is sourced from PubChem (CID 160876005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).